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Ho5Tm5Sc2

Alexandria ALEX

Alex-ID: agm003374493 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Tm5Sc2
Alex-ID
agm003374493
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.91
ų
Cell a
5.4568
Å
Cell b
6.4473
Å
Cell c
11.6798
Å
α angle
106.34
°
β angle
90.00
°
γ angle
115.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Tm5Sc2
Ho
5.00 · 41.7%
Tm
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-57.0458
eV
Raw total energy
-57.0458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
22.2394
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2022-02-08 21:26:45.528031

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003374493).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003374493
data_agm003374493
_cell_length_a     5.45678
_cell_length_b     6.44732
_cell_length_c     11.67979
_cell_angle_alpha  106.33568
_cell_angle_beta   90.00000
_cell_angle_gamma  115.03563
_cell_volume       353.91245
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.70490 0.40980 0.04849 1.00000
  Ho3 Ho 0.53452 0.06903 0.21595 1.00000
  Ho4 Ho 0.46548 0.93097 0.78405 1.00000
  Ho5 Ho 0.29510 0.59020 0.95151 1.00000
  Tm1 Tm 0.20142 0.40285 0.54628 1.00000
  Tm2 Tm 0.75168 0.50335 0.74820 1.00000
  Tm3 Tm 0.24832 0.49665 0.25180 1.00000
  Tm4 Tm 0.79858 0.59715 0.45372 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.03706 0.07413 0.71187 1.00000
  Sc2 Sc 0.96294 0.92587 0.28813 1.00000
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